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ACROSORGANICS-ZINC01594556

 MMsINC code: MMs00009711
Type: Neutral
Formula: C4H7NO
SMILES:   O=C(N)C1CC1
InChI:   InChI=1/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.07791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.106 g/mol  logS: -0.17796  SlogP: -0.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189126  Sterimol/B1: 2.32057  Sterimol/B2: 2.84929  Sterimol/B3: 3.49325
  Sterimol/B4: 3.54646  Sterimol/L: 8.10396 
 
 Surface and Volume Properties
  Accessible surface: 253.121  Positive charged surface: 165.774  Negative charged surface: 87.3471  Volume: 88.875
  Hydrophobic surface: 103.243  Hydrophilic surface: 149.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.